Pan-Screening the Structural Predictability of Drug Toxicity: Validation of Molecular Fingerprints
Wei Jiang, Xiange Jian, Hu Jie, Mengru Fu, 徐素仿
This paper evaluates the predictability of drug structures against adverse reactions using molecular fingerprints, identifies high-confidence toxicities, and demonstrates the effectiveness of MACCS fingerprints for safety screening.
bioRxiv · Oct 2, 2026 · PreprintPharmacology & Toxicology